7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-phenylsulfanylheptanoic acid

C18H22O4S — CID 13055677

IUPAC7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-phenylsulfanylheptanoic acid
SMILESO=C1CC(O)C=C1CCCCCC(Sc1ccccc1)C(=O)O
InChIInChI=1S/C18H22O4S/c19-14-11-13(16(20)12-14)7-3-1-6-10-17(18(21)22)23-15-8-4-2-5-9-15/h2,4-5,8-9,11,14,17,19H,1,3,6-7,10,12H2,(H,21,22)
InChIKeyZHEAEUAZQLVOSQ-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.44
Rot. Bonds9

About 7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-phenylsulfanylheptanoic acid

7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-phenylsulfanylheptanoic acid (PubChem CID 13055677) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is 7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-phenylsulfanylheptanoic acid.

Molecular Properties

Compound Name7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-phenylsulfanylheptanoic acid
PubChem CID13055677
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-phenylsulfanylheptanoic acid
SMILESO=C1CC(O)C=C1CCCCCC(Sc1ccccc1)C(=O)O
InChIInChI=1S/C18H22O4S/c19-14-11-13(16(20)12-14)7-3-1-6-10-17(18(21)22)23-15-8-4-2-5-9-15/h2,4-5,8-9,11,14,17,19H,1,3,6-7,10,12H2,(H,21,22)
InChIKeyZHEAEUAZQLVOSQ-UHFFFAOYSA-N
XLogP3.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-phenylsulfanylheptanoic acid?
The IUPAC name of 7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-phenylsulfanylheptanoic acid (CID 13055677) is 7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-phenylsulfanylheptanoic acid.
What is the SMILES notation for 7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-phenylsulfanylheptanoic acid?
The canonical SMILES for 7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-phenylsulfanylheptanoic acid is O=C1CC(O)C=C1CCCCCC(Sc1ccccc1)C(=O)O.
What is the InChIKey of 7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-phenylsulfanylheptanoic acid?
The InChIKey is ZHEAEUAZQLVOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S/c19-14-11-13(16(20)12-14)7-3-1-6-10-17(18(21)22)23-15-8-4-2-5-9-15/h2,4-5,8-9,11,14,17,19H,1,3,6-7,10,12H2,(H,21,22).
What are the key properties of 7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-phenylsulfanylheptanoic acid?
7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-phenylsulfanylheptanoic acid has a molecular weight of 334.44 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-phenylsulfanylheptanoic acid is sourced from PubChem (CID 13055677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).